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XY2

Summary
Name:N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
Formula:C12 H15 N5 O4
Formal charge:0
Formula weight:293.279 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
OpenEye OEToolkits1.5.0N-methyl-N-[2-[methyl-(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
SMILES_CANONICALCACTVS3.341CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
SMILESCACTVS3.341CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
InChIKeyInChI1.03YSVJZZZGPPWEIC-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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